195
  Mrv0541 02231214302D          

 22 23  0  0  1  0            999 V2000
    2.7770   -3.1491    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4916    1.3885    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4916    3.0385    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9205    3.8636    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0625   -4.3866    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4751   -5.1011    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500   -5.1011    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0625   -3.5616    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7770   -2.3241    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4916   -1.9116    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4916   -1.0865    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2060    2.6260    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9205    3.0385    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6350    4.2761    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2060    1.8010    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7770   -0.6740    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2060   -0.6740    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4916    0.5635    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3495    3.8636    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6350    5.1011    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7770    0.1510    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2060    0.1510    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  1  0  0  0  0
  1  9  1  0  0  0  0
  2 15  1  0  0  0  0
  2 18  1  0  0  0  0
  3 12  1  0  0  0  0
  4 13  1  0  0  0  0
  4 14  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  6  7  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 16  2  0  0  0  0
 11 17  1  0  0  0  0
 12 13  1  0  0  0  0
 12 15  1  0  0  0  0
 14 19  1  0  0  0  0
 14 20  1  0  0  0  0
 16 21  1  0  0  0  0
 17 22  2  0  0  0  0
 18 21  2  0  0  0  0
 18 22  1  0  0  0  0
M  END
> <DATABASE_ID>
DB00195

> <DATABASE_NAME>
drugbank

> <SMILES>
CC(C)NCC(O)COC1=CC=C(CCOCC2CC2)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C18H29NO3/c1-14(2)19-11-17(20)13-22-18-7-5-15(6-8-18)9-10-21-12-16-3-4-16/h5-8,14,16-17,19-20H,3-4,9-13H2,1-2H3

> <INCHI_KEY>
InChIKey=NWIUTZDMDHAVTP-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
37.05289125557385

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_EXACT_MASS>
307.214743799

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C18H29NO3

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(3-{4-[2-(cyclopropylmethoxy)ethyl]phenoxy}-2-hydroxypropyl)(propan-2-yl)amine

> <ALOGPS_LOGP>
3.00

> <JCHEM_LOGP>
2.539234387333333

> <ALOGPS_LOGS>
-4.01

> <JCHEM_MASS>
307.4278

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.087971415863102

> <JCHEM_PKA_STRONGEST_BASIC>
9.666166605708497

> <JCHEM_POLAR_SURFACE_AREA>
50.72

> <JCHEM_REFRACTIVITY>
88.63960000000003

> <JCHEM_ROTATABLE_BOND_COUNT>
11

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.98e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
betaxolol

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB00195

> <DRUG_GROUPS>
approved

> <GENERIC_NAME>
Betaxolol

> <SYNONYMS>
Betaxololum

> <BRANDS>
Betaxon; Betoptic; Betoptic S; Kerlone

> <SALTS>
Betaxolol Hydrochloride

$$$$